4-Bromobenzyl isocyanate

HCID 4374617

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 302912-23-8
標準SMILES: O=C=NCc1ccc(Br)cc1
InChIKey: IXWMDGLNJQNMIO-UHFFFAOYSA-N
分子式: C8H6BrNO
平均分子量: 212.04 g/mol
単同位体質量: 210.96327591

名称と識別子

優先名称: 4-Bromobenzyl isocyanate
IUPAC: 1-bromo-4-(isocyanatomethyl)benzene
英語名: 4-Bromobenzyl isocyanate 98
分子式: C8H6BrNO
分子量: 212.04

名称と別名

4-Bromobenzyl isocyanate302912-23-8DTXSID50402570RefChem:291100DTXCID80353425625-539-41-Bromo-4-(isocyanatomethyl)benzeneBenzene, 1-bromo-4-(isocyanatomethyl)-MFCD018636814-bromobenzylisocyanateSCHEMBL16479224-Bromobenzyl isocyanate, 98%

名称をさらに表示

4-Bromobenzyl isocynate4-Bromobenzyl isocyanate 984-Bromobenzyl isocyanate 98%4-Bromobenzyl isocyanate,1-Bromo-4-(isocyanatomethyl)benzene

IXWMDGLNJQNMIO-UHFFFAOYSA-N1-bromo-4-isocyanatomethyl-benzene1-bromo4-(isocyanatomethyl)benzenel-bromo-4-(isocyanatomethyl)benzeneAS-80828DA-07131EN300-272496G68712

データベース識別子

CAS: 302912-23-8
PubChem CID: 4374617
DTXSID: DTXSID50402570
EC Number: 625-539-4
Nikkaji: J449.893C

物性

構造計算による物性

XLogP: 3.3
極性表面積: 29.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 157

物理化学的性質

沸点: 266 °C · 266 °C(lit.)
比重(密度): 1.514 g/mL · 1.514 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.571(lit.)
闪点: 110 °C · >110 °C
貯蔵温度: 2 · 2-8°C
InChI: 1S/C8H6BrNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey: IXWMDGLNJQNMIO-UHFFFAOYSA-N
SMILES: Brc1ccc(CN=C=O)cc1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN 2206PSN1B 6.1 / PGIII
risk_code: 20/21/22-36-42
hazard_code: Xn
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

一般的な説明4-Bromobenzyl isocyanate (Br-BIC) is an organic building block containing an isocyanate group. Its performance as a polymerizable electrolyte additive to prevent overcharge in lithium ion batteries has been analyzed using various techniques.